CID 6441235

131399-37-6

Structural Information

Molecular Formula
C12H13Cl2NO
SMILES
CC(C)(/C=C/Cl)C(=O)NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C12H13Cl2NO/c1-12(2,7-8-13)11(16)15-10-5-3-9(14)4-6-10/h3-8H,1-2H3,(H,15,16)/b8-7+
InChIKey
BZXGAFLNIFSHQG-BQYQJAHWSA-N
Compound name
(E)-4-chloro-N-(4-chlorophenyl)-2,2-dimethylbut-3-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

257.0374 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.04468 156.1
[M+Na]+ 280.02662 164.4
[M-H]- 256.03012 159.1
[M+NH4]+ 275.07122 174.3
[M+K]+ 296.00056 158.3
[M+H-H2O]+ 240.03466 152.0
[M+HCOO]- 302.03560 169.1
[M+CH3COO]- 316.05125 194.7
[M+Na-2H]- 278.01207 160.4
[M]+ 257.03685 158.6
[M]- 257.03795 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe